Commits · b970278ce60c0c445ef24260f9454e8cbf7c5b5b · qbox / qbox-public

11 Mar, 2004 7 commits
- Added reference_domain tag for variable cell size calculations · b970278c
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git-svn-id: http://qboxcode.org/svn/qb/trunk@182 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Mar 11, 2004
  b970278c Browse Files
- release 1.13.0 Implemented stress calculation · e229a784
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git-svn-id: http://qboxcode.org/svn/qb/trunk@181 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Mar 11, 2004
  e229a784 Browse Files
- *** empty log message *** · 2d8665b2
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git-svn-id: http://qboxcode.org/svn/qb/trunk@180 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Mar 11, 2004
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- reading of reference domain · ec7883b0
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git-svn-id: http://qboxcode.org/svn/qb/trunk@179 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Mar 11, 2004
  ec7883b0 Browse Files
- modified to avoid resetting the coeffs when cell changes and basis set is unchanged · 54f5ebae
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git-svn-id: http://qboxcode.org/svn/qb/trunk@178 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Mar 11, 2004
  54f5ebae Browse Files
- modif resize member: recompute basis only if refcell or ecut changes · 6dfeabcd
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git-svn-id: http://qboxcode.org/svn/qb/trunk@177 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Mar 11, 2004
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- added reset_velocities member · 2bca4a17
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git-svn-id: http://qboxcode.org/svn/qb/trunk@176 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Mar 11, 2004
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06 Feb, 2004 1 commit
- Added close statement at end of save. · 4e0a76dc
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git-svn-id: http://qboxcode.org/svn/qb/trunk@175 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Feb 06, 2004
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04 Feb, 2004 4 commits
- implementation of stress (s-only n-l projectors) · 2ff91c49
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git-svn-id: http://qboxcode.org/svn/qb/trunk@173 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Feb 04, 2004
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- stress-related variables · fe82c329
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git-svn-id: http://qboxcode.org/svn/qb/trunk@172 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Feb 04, 2004
  fe82c329 Browse Files
- removed ekin calculation from SlaterDet. Added accessors to eigs and occ. · 0674f5ce
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git-svn-id: http://qboxcode.org/svn/qb/trunk@171 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Feb 04, 2004
  0674f5ce Browse Files
- removed ekin calculation from SlaterDet · 5095700d
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git-svn-id: http://qboxcode.org/svn/qb/trunk@170 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Feb 04, 2004
  5095700d Browse Files
22 Jan, 2004 7 commits
- release 1_12_1 · 5a0ec933
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git-svn-id: http://qboxcode.org/svn/qb/trunk@168 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jan 22, 2004
  5a0ec933 Browse Files
- renamed PSDA enhancement factor appropriately · ca2f588b
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git-svn-id: http://qboxcode.org/svn/qb/trunk@167 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jan 22, 2004
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- release string · 3fd4e243
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git-svn-id: http://qboxcode.org/svn/qb/trunk@166 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jan 22, 2004
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- Print TARGET macro on output. · cfd9c64e
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git-svn-id: http://qboxcode.org/svn/qb/trunk@165 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jan 22, 2004
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- Pass TARGET macro to compiler to identify *.mk file used · 22647103
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git-svn-id: http://qboxcode.org/svn/qb/trunk@164 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jan 22, 2004
  22647103 Browse Files
- reorg macro lists · b50664f0
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git-svn-id: http://qboxcode.org/svn/qb/trunk@163 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jan 22, 2004
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- Reverted to trapezoidal integration for semi-local projectors · ebbabed5
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git-svn-id: http://qboxcode.org/svn/qb/trunk@162 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Jan 22, 2004
  ebbabed5 Browse Files
19 Dec, 2003 5 commits


git-svn-id: http://qboxcode.org/svn/qb/trunk@160 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 19, 2003

d314d3f9 Browse Files

release 1_11_3 · 15398319


git-svn-id: http://qboxcode.org/svn/qb/trunk@159 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 19, 2003

15398319 Browse Files

Use PLTFLAGS instead of DFLAGS for platform specific options (leaves DFLAG free… · 45c481b5

Use PLTFLAGS instead of DFLAGS for platform specific options (leaves DFLAG free for use on the make command line)


git-svn-id: http://qboxcode.org/svn/qb/trunk@158 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 19, 2003

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Use ecutprec = ecut if ecutprec not defined · ab5fe459

Correct use of valptr (not cvalptr) for c,c_last,dc,dc_last


git-svn-id: http://qboxcode.org/svn/qb/trunk@157 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 19, 2003

ab5fe459 Browse Files

Use ecutprec = ecut if ecutprec not defined · fb0014c2
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git-svn-id: http://qboxcode.org/svn/qb/trunk@156 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Dec 19, 2003
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04 Dec, 2003 1 commit
- rel1_11_2 Fixed buffer allocation problem in SlaterDet::write · 189ccd91
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git-svn-id: http://qboxcode.org/svn/qb/trunk@154 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 04, 2003
  189ccd91 Browse Files
02 Dec, 2003 7 commits
- rel1_11_1 · eaea4460
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git-svn-id: http://qboxcode.org/svn/qb/trunk@152 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2003
  eaea4460 Browse Files
- rel1_11_1 · f6cd6300
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git-svn-id: http://qboxcode.org/svn/qb/trunk@151 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2003
  f6cd6300 Browse Files
- rel1_11_1 · cb09db7c
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git-svn-id: http://qboxcode.org/svn/qb/trunk@150 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2003
  cb09db7c Browse Files
- Moved large-file macro definitions to makefiles · 058e4014
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git-svn-id: http://qboxcode.org/svn/qb/trunk@149 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2003
  058e4014 Browse Files
- Fixed initialization of eta_ · d444a8f1
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git-svn-id: http://qboxcode.org/svn/qb/trunk@148 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2003
  d444a8f1 Browse Files
- removed damping parameters · 8314dee6
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git-svn-id: http://qboxcode.org/svn/qb/trunk@147 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2003
  8314dee6 Browse Files
- Use cast in conversion from double to int · d98f89b3
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git-svn-id: http://qboxcode.org/svn/qb/trunk@146 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Dec 02, 2003
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01 Dec, 2003 3 commits

USE_ESSL macro · 38e337f2


git-svn-id: http://qboxcode.org/svn/qb/trunk@144 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 01, 2003

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typo in ekin output · d947c6e5


git-svn-id: http://qboxcode.org/svn/qb/trunk@143 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 01, 2003

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USE_FFTW macro · a04efaf4


git-svn-id: http://qboxcode.org/svn/qb/trunk@142 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Dec 01, 2003

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27 Nov, 2003 5 commits
- rel1_11_0 · 6c2ea275
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git-svn-id: http://qboxcode.org/svn/qb/trunk@141 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 27, 2003
  6c2ea275 Browse Files
- Preconditioned Steepest Descent with Anderson acceleration · c39c9b84
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git-svn-id: http://qboxcode.org/svn/qb/trunk@140 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 27, 2003
  c39c9b84 Browse Files
- Changed release string. · b6513b72
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git-svn-id: http://qboxcode.org/svn/qb/trunk@139 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 27, 2003
  b6513b72 Browse Files
- Added PSDAWavefunctionStepper dependency. Added tar target. · 70c9efa3
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git-svn-id: http://qboxcode.org/svn/qb/trunk@138 cba15fb0-1239-40c8-b417-11db7ca47a34
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  Francois Gygi committed Nov 27, 2003
  70c9efa3 Browse Files
- Added dot product member. · 83149b15
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git-svn-id: http://qboxcode.org/svn/qb/trunk@137 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Nov 27, 2003
  83149b15 Browse Files